Basic Information
Formula
PrGa2Co3
MP-ID
mp-1179854
Elements
3
Sites
18
Density
8.1729
g/cm³
Volume
278.65
ų
Cell a
9.1717
Å
Cell b
9.1717
Å
Cell c
3.8249
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.39 | 3.9715 | 1.2 | (2,0,-2,0) |
| 25.85 | 3.4462 | 41.6 | (1,0,-1,1) |
| 29.76 | 3.0022 | 1.6 | (3,-1,-2,0) |
| 30.43 | 2.9373 | 6.0 | (2,-1,-1,1) |
| 32.50 | 2.7550 | 57.7 | (2,0,-2,1) |
| 33.86 | 2.6477 | 96.8 | (3,0,-3,0) |
| 38.11 | 2.3616 | 31.5 | (3,-2,-1,1) |
| 38.11 | 2.3616 | 63.0 | (3,-1,-2,1) |
| 39.29 | 2.2929 | 79.2 | (4,-2,-2,0) |
| 41.48 | 2.1770 | 50.0 | (3,-3,0,1) |
| 41.48 | 2.1770 | 100.0 | (3,0,-3,1) |
| 45.69 | 1.9857 | 2.1 | (4,0,-4,0) |
| 46.16 | 1.9666 | 62.9 | (4,-2,-2,1) |
| 47.54 | 1.9125 | 57.6 | (0,0,0,2) |
| 47.64 | 1.9090 | 9.1 | (4,-1,-3,1) |
| 50.06 | 1.8222 | 5.3 | (5,-2,-3,0) |
| 50.06 | 1.8222 | 2.7 | (3,2,-5,0) |
| 51.88 | 1.7624 | 5.7 | (4,0,-4,1) |
| 55.89 | 1.6451 | 6.9 | (5,-2,-3,1) |
| 55.89 | 1.6451 | 3.5 | (3,2,-5,1) |
| 58.46 | 1.5788 | 1.0 | (5,-1,-4,1) |
| 59.64 | 1.5503 | 38.0 | (3,0,-3,2) |
| 60.57 | 1.5286 | 14.9 | (6,-3,-3,0) |
| 60.57 | 1.5286 | 7.4 | (3,3,-6,0) |
Energy Properties
Formation Energy/atom
-0.37657
eV/atom
Energy/atom
-15.70860
eV/atom
Energy above Hull
0.0274
eV/atom
Uncorrected Energy
-5.6798
eV/atom
Volume/atom
15.48
ų
c/a Ratio
0.4170
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.4157
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.008670
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
10.8981
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.429%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2709
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.915
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1179854
Reference Citation
The crystal structure and related material properties of PrGa2Co3 were obtained from the Materials Project database (MP-ID: mp-1179854, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_PrGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.17171905
_cell_length_b 9.17171905
_cell_length_c 3.82494400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000759
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGa2Co3
_chemical_formula_sum 'Pr3 Ga6 Co9'
_cell_volume 278.64879261
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.66666700 0.33333300 0.50000000 1.0
Pr Pr2 1 0.33333300 0.66666700 0.50000000 1.0
Ga Ga3 1 0.68293600 0.68293600 0.50000000 1.0
Ga Ga4 1 0.31706400 0.00000000 0.50000000 1.0
Ga Ga5 1 0.00000000 0.31706400 0.50000000 1.0
Ga Ga6 1 0.31706400 0.31706400 0.50000000 1.0
Ga Ga7 1 0.68293600 0.00000000 0.50000000 1.0
Ga Ga8 1 0.00000000 0.68293600 0.50000000 1.0
Co Co9 1 0.50000000 0.50000000 0.00000000 1.0
Co Co10 1 0.50000000 0.00000000 0.00000000 1.0
Co Co11 1 0.00000000 0.50000000 0.00000000 1.0
Co Co12 1 0.81750300 0.18249700 0.00000000 1.0
Co Co13 1 0.81750300 0.63500500 0.00000000 1.0
Co Co14 1 0.36499500 0.18249700 0.00000000 1.0
Co Co15 1 0.18249700 0.81750300 0.00000000 1.0
Co Co16 1 0.63500500 0.81750300 0.00000000 1.0
Co Co17 1 0.18249700 0.36499500 0.00000000 1.0
